REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1f4y_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLEESGGG LVTPGGSLRL ScAASGYVFS TYDMSWVRQT PEKRLEWVAF DATA SEQUENCE ISSGGGRTSY PDTVKGRFTI SRDDAKNTLY LQMSSLQSED TAMYYcTRHF DATA SEQUENCE YAVLDYWGRG TTLTVSSAKT TPPSVYPLAP GSAAQTNSMV TLGcLVKGYF DATA SEQUENCE PEPVTVTWNS GSLSSGVHTF PAVLQSDLYT LSSSVTVPSS TWPSETVTcN DATA SEQUENCE VAHPASSTKV DKKIVP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.505 176.600 -0.159 0.000 1.382 1 E CA 0.000 56.346 56.400 -0.090 0.000 0.976 1 E CB 0.000 29.655 29.700 -0.075 0.000 0.812 2 V N 3.506 123.202 119.914 -0.363 0.000 2.614 2 V HA 0.185 4.338 4.120 0.054 0.000 0.291 2 V C -0.253 175.705 176.094 -0.226 0.000 1.049 2 V CA 0.289 62.357 62.300 -0.387 0.000 1.038 2 V CB 0.973 32.311 31.823 -0.807 0.000 0.980 2 V HN 0.239 nan 8.190 nan 0.000 0.481 3 Q N 4.810 124.564 119.800 -0.077 0.000 2.285 3 Q HA 0.573 4.945 4.340 0.054 0.000 0.269 3 Q C -1.335 174.683 176.000 0.030 0.000 1.030 3 Q CA -0.405 55.394 55.803 -0.006 0.000 0.788 3 Q CB 2.858 31.590 28.738 -0.010 0.000 1.266 3 Q HN 0.607 nan 8.270 nan 0.000 0.438 4 L N 1.572 122.831 121.223 0.060 0.000 2.372 4 L HA 0.551 4.924 4.340 0.054 0.000 0.273 4 L C -0.114 176.784 176.870 0.047 0.000 0.989 4 L CA -0.551 54.323 54.840 0.056 0.000 0.841 4 L CB 1.866 43.975 42.059 0.084 0.000 1.225 4 L HN 0.774 nan 8.230 nan 0.000 0.414 5 E N 3.904 124.110 120.200 0.009 0.000 2.145 5 E HA 0.513 4.895 4.350 0.054 0.000 0.262 5 E C -0.628 175.979 176.600 0.013 0.000 0.883 5 E CA -0.841 55.569 56.400 0.017 0.000 0.748 5 E CB 1.553 31.256 29.700 0.005 0.000 1.140 5 E HN 0.562 nan 8.360 nan 0.000 0.417 6 E N 0.449 120.675 120.200 0.044 0.000 2.232 6 E HA 0.773 5.155 4.350 0.054 0.000 0.264 6 E C 0.005 176.671 176.600 0.109 0.000 0.973 6 E CA -0.485 55.974 56.400 0.099 0.000 0.849 6 E CB 1.751 31.552 29.700 0.168 0.000 1.198 6 E HN 0.755 nan 8.360 nan 0.000 0.407 7 S N -1.224 114.568 115.700 0.154 0.000 2.656 7 S HA 0.554 5.056 4.470 0.054 0.000 0.265 7 S C 0.130 174.776 174.600 0.077 0.000 1.132 7 S CA 0.267 58.522 58.200 0.090 0.000 0.819 7 S CB 0.803 64.036 63.200 0.054 0.000 1.119 7 S HN 1.460 nan 8.310 nan 0.000 0.476 8 G N -0.447 108.370 108.800 0.029 0.000 2.154 8 G HA2 0.170 4.163 3.960 0.054 0.000 0.186 8 G HA3 0.170 4.163 3.960 0.054 0.000 0.186 8 G C 0.689 175.560 174.900 -0.048 0.000 1.000 8 G CA 0.201 45.297 45.100 -0.006 0.000 0.664 8 G HN 1.543 nan 8.290 nan 0.000 0.513 9 G N -0.973 107.806 108.800 -0.035 0.000 2.462 9 G HA2 0.925 4.917 3.960 0.054 0.000 0.319 9 G HA3 0.925 4.917 3.960 0.054 0.000 0.319 9 G C 0.493 175.377 174.900 -0.027 0.000 1.171 9 G CA 0.461 45.530 45.100 -0.052 0.000 0.920 9 G HN 1.514 nan 8.290 nan 0.000 0.499 10 G N -1.133 107.655 108.800 -0.021 0.000 2.485 10 G HA2 0.499 4.491 3.960 0.054 0.000 0.182 10 G HA3 0.499 4.491 3.960 0.054 0.000 0.182 10 G C -1.750 173.164 174.900 0.024 0.000 1.172 10 G CA -0.089 45.010 45.100 -0.001 0.000 0.996 10 G HN 1.405 nan 8.290 nan 0.000 0.496 11 L N 1.349 122.595 121.223 0.038 0.000 2.298 11 L HA 0.822 5.195 4.340 0.054 0.000 0.284 11 L C -0.256 176.656 176.870 0.070 0.000 1.013 11 L CA -0.856 54.037 54.840 0.088 0.000 0.824 11 L CB 1.314 43.446 42.059 0.122 0.000 1.221 11 L HN 0.720 nan 8.230 nan 0.000 0.418 12 V N 1.542 121.495 119.914 0.065 0.000 3.181 12 V HA 0.876 5.028 4.120 0.054 0.000 0.314 12 V C 0.192 176.316 176.094 0.050 0.000 1.173 12 V CA -0.157 62.163 62.300 0.034 0.000 1.052 12 V CB 1.586 33.408 31.823 -0.001 0.000 1.123 12 V HN 0.909 nan 8.190 nan 0.000 0.454 13 T N -1.649 112.920 114.554 0.025 0.000 2.916 13 T HA 0.686 5.068 4.350 0.054 0.000 0.292 13 T C -3.067 171.638 174.700 0.008 0.000 1.055 13 T CA -2.295 59.814 62.100 0.016 0.000 1.009 13 T CB 1.883 70.751 68.868 0.001 0.000 1.118 13 T HN 0.555 nan 8.240 nan 0.000 0.497 14 P HA 0.257 nan 4.420 nan 0.000 0.264 14 P C 1.080 178.382 177.300 0.003 0.000 1.179 14 P CA 1.714 64.818 63.100 0.008 0.000 0.763 14 P CB 0.064 31.763 31.700 -0.001 0.000 0.806 15 G N 1.263 110.067 108.800 0.006 0.000 2.176 15 G HA2 -0.183 3.809 3.960 0.054 0.000 0.253 15 G HA3 -0.183 3.809 3.960 0.054 0.000 0.253 15 G C 0.721 175.615 174.900 -0.011 0.000 0.979 15 G CA -0.010 45.089 45.100 -0.001 0.000 0.641 15 G HN 0.881 nan 8.290 nan 0.000 0.530 16 G N -0.681 108.110 108.800 -0.015 0.000 2.468 16 G HA2 0.629 4.622 3.960 0.054 0.000 0.264 16 G HA3 0.629 4.622 3.960 0.054 0.000 0.264 16 G C 0.198 175.067 174.900 -0.051 0.000 1.460 16 G CA 0.871 45.952 45.100 -0.030 0.000 1.060 16 G HN 1.117 nan 8.290 nan 0.000 0.543 17 S N -2.197 113.458 115.700 -0.075 0.000 2.688 17 S HA 0.744 5.247 4.470 0.054 0.000 0.275 17 S C -1.823 172.689 174.600 -0.146 0.000 1.175 17 S CA -0.438 57.695 58.200 -0.112 0.000 0.818 17 S CB 1.798 64.939 63.200 -0.097 0.000 1.157 17 S HN 0.703 nan 8.310 nan 0.000 0.482 18 L N 2.288 123.394 121.223 -0.195 0.000 3.546 18 L HA 0.361 4.733 4.340 0.054 0.000 0.258 18 L C -1.570 175.139 176.870 -0.267 0.000 0.984 18 L CA -0.103 54.607 54.840 -0.217 0.000 1.078 18 L CB 1.716 43.619 42.059 -0.260 0.000 1.801 18 L HN 0.921 nan 8.230 nan 0.000 0.497 19 R N 5.076 125.451 120.500 -0.209 0.000 2.437 19 R HA 0.782 5.155 4.340 0.054 0.000 0.310 19 R C -1.596 174.609 176.300 -0.157 0.000 0.955 19 R CA -0.688 55.294 56.100 -0.197 0.000 0.851 19 R CB 1.550 31.753 30.300 -0.161 0.000 1.161 19 R HN 0.686 nan 8.270 nan 0.000 0.446 20 L N 2.330 123.435 121.223 -0.197 0.000 2.344 20 L HA 0.490 4.862 4.340 0.054 0.000 0.272 20 L C -0.263 176.751 176.870 0.240 0.000 1.035 20 L CA -0.784 53.985 54.840 -0.118 0.000 0.807 20 L CB 2.179 43.904 42.059 -0.556 0.000 1.237 20 L HN 0.728 nan 8.230 nan 0.000 0.442 21 S N 0.573 116.495 115.700 0.372 0.000 2.536 21 S HA 0.517 5.019 4.470 0.054 0.000 0.287 21 S C -1.285 173.488 174.600 0.289 0.000 1.101 21 S CA -0.571 57.859 58.200 0.383 0.000 0.950 21 S CB 2.033 65.403 63.200 0.282 0.000 1.056 21 S HN 0.721 nan 8.310 nan 0.000 0.481 22 c N 2.763 121.403 118.600 0.066 0.000 2.516 22 c HA 0.880 5.482 4.570 0.054 0.000 0.338 22 c C -0.539 173.437 174.090 -0.189 0.000 1.132 22 c CA -0.370 55.907 56.329 -0.086 0.000 1.310 22 c CB -0.423 41.888 42.510 -0.332 0.000 1.898 22 c HN 0.990 nan 8.230 nan 0.000 0.452 23 A N 4.725 127.446 122.820 -0.164 0.000 2.304 23 A HA 0.858 5.211 4.320 0.054 0.000 0.314 23 A C 0.297 177.760 177.584 -0.203 0.000 1.187 23 A CA 0.226 52.117 52.037 -0.243 0.000 0.810 23 A CB 0.884 19.775 19.000 -0.181 0.000 1.183 23 A HN 2.114 nan 8.150 nan 0.000 0.487 24 A N 1.789 124.406 122.820 -0.338 0.000 2.313 24 A HA 0.761 5.113 4.320 0.054 0.000 0.261 24 A C 0.537 177.987 177.584 -0.224 0.000 1.090 24 A CA 0.385 52.279 52.037 -0.238 0.000 0.807 24 A CB 0.310 19.058 19.000 -0.421 0.000 1.055 24 A HN 2.250 nan 8.150 nan 0.000 0.492 25 S N -0.447 115.175 115.700 -0.131 0.000 2.570 25 S HA 0.509 5.011 4.470 0.054 0.000 0.286 25 S C -0.020 174.571 174.600 -0.014 0.000 1.143 25 S CA 0.723 58.868 58.200 -0.092 0.000 0.921 25 S CB 0.513 63.676 63.200 -0.062 0.000 1.108 25 S HN 2.767 nan 8.310 nan 0.000 0.456 26 G N 2.756 111.538 108.800 -0.031 0.000 2.298 26 G HA2 -0.050 3.942 3.960 0.054 0.000 0.287 26 G HA3 -0.050 3.942 3.960 0.054 0.000 0.287 26 G C -0.432 174.532 174.900 0.106 0.000 1.075 26 G CA 1.093 46.198 45.100 0.010 0.000 0.960 26 G HN 2.264 nan 8.290 nan 0.000 0.502 27 Y N -3.929 116.377 120.300 0.009 0.000 2.702 27 Y HA 0.559 5.142 4.550 0.054 0.000 0.336 27 Y C -0.676 175.303 175.900 0.132 0.000 1.203 27 Y CA -1.589 56.547 58.100 0.061 0.000 1.072 27 Y CB 0.772 39.241 38.460 0.016 0.000 1.327 27 Y HN 0.419 nan 8.280 nan 0.000 0.456 28 V N 4.932 125.066 119.914 0.366 0.000 2.125 28 V HA 0.046 4.198 4.120 0.054 0.000 0.263 28 V C 1.152 177.308 176.094 0.103 0.000 1.365 28 V CA 0.127 62.510 62.300 0.137 0.000 1.276 28 V CB -0.970 30.906 31.823 0.088 0.000 1.350 28 V HN 0.867 nan 8.190 nan 0.000 0.487 29 F N 3.170 122.918 119.950 -0.338 0.000 2.269 29 F HA -0.354 4.206 4.527 0.054 0.000 0.300 29 F C 2.247 178.015 175.800 -0.055 0.000 1.035 29 F CA 2.128 59.897 58.000 -0.384 0.000 1.373 29 F CB 0.149 38.750 39.000 -0.665 0.000 1.094 29 F HN 0.533 nan 8.300 nan 0.000 0.535 30 S N -0.660 114.887 115.700 -0.254 0.000 2.345 30 S HA -0.199 4.303 4.470 0.054 0.000 0.219 30 S C 2.108 176.502 174.600 -0.344 0.000 1.031 30 S CA 1.285 59.312 58.200 -0.289 0.000 0.984 30 S CB -1.478 61.650 63.200 -0.121 0.000 0.874 30 S HN 0.625 nan 8.310 nan 0.000 0.451 31 T N 0.576 114.892 114.554 -0.396 0.000 2.607 31 T HA -0.181 4.202 4.350 0.054 0.000 0.267 31 T C 0.721 175.100 174.700 -0.535 0.000 1.049 31 T CA 0.848 62.624 62.100 -0.539 0.000 1.162 31 T CB -1.394 66.973 68.868 -0.835 0.000 0.863 31 T HN 0.475 nan 8.240 nan 0.000 0.424 32 Y N 2.417 122.623 120.300 -0.155 0.000 2.511 32 Y HA 0.381 4.963 4.550 0.054 0.000 0.332 32 Y C 0.860 176.612 175.900 -0.247 0.000 1.177 32 Y CA -1.196 56.788 58.100 -0.194 0.000 1.422 32 Y CB 0.111 38.473 38.460 -0.164 0.000 1.271 32 Y HN 0.136 nan 8.280 nan 0.000 0.550 33 D N 2.430 122.800 120.400 -0.050 0.000 2.357 33 D HA 0.389 5.062 4.640 0.054 0.000 0.242 33 D C -0.585 175.451 176.300 -0.440 0.000 1.153 33 D CA 0.352 54.217 54.000 -0.225 0.000 0.918 33 D CB 0.549 41.327 40.800 -0.038 0.000 1.181 33 D HN 0.438 nan 8.370 nan 0.000 0.435 34 M N 0.748 120.004 119.600 -0.574 0.000 2.414 34 M HA 0.232 4.745 4.480 0.054 0.000 0.287 34 M C -1.261 174.919 176.300 -0.200 0.000 1.181 34 M CA -0.483 54.571 55.300 -0.410 0.000 0.933 34 M CB 2.093 34.533 32.600 -0.266 0.000 1.732 34 M HN 0.230 nan 8.290 nan 0.000 0.486 35 S N 0.596 116.281 115.700 -0.024 0.000 2.634 35 S HA 0.741 5.243 4.470 0.054 0.000 0.296 35 S C -2.063 172.570 174.600 0.055 0.000 1.104 35 S CA -0.475 57.830 58.200 0.175 0.000 0.920 35 S CB 1.478 64.992 63.200 0.524 0.000 1.111 35 S HN 0.561 nan 8.310 nan 0.000 0.493 36 W N 1.128 122.515 121.300 0.145 0.000 2.529 36 W HA 0.674 5.366 4.660 0.053 0.000 0.321 36 W C -0.992 175.662 176.519 0.226 0.000 1.047 36 W CA -0.473 56.982 57.345 0.183 0.000 1.216 36 W CB 1.210 30.793 29.460 0.205 0.000 1.357 36 W HN 0.235 nan 8.180 nan 0.000 0.489 37 V N 4.509 124.772 119.914 0.581 0.000 2.588 37 V HA 0.527 4.679 4.120 0.054 0.000 0.304 37 V C -0.107 176.268 176.094 0.468 0.000 1.042 37 V CA -1.336 61.280 62.300 0.526 0.000 0.877 37 V CB 1.637 33.855 31.823 0.657 0.000 0.996 37 V HN 0.553 nan 8.190 nan 0.000 0.425 38 R N 3.459 124.081 120.500 0.203 0.000 2.474 38 R HA 0.765 5.137 4.340 0.054 0.000 0.295 38 R C -0.765 175.581 176.300 0.075 0.000 0.980 38 R CA -0.781 55.288 56.100 -0.052 0.000 0.934 38 R CB 1.802 31.744 30.300 -0.597 0.000 1.101 38 R HN 0.594 nan 8.270 nan 0.000 0.469 39 Q N 2.504 122.371 119.800 0.110 0.000 2.413 39 Q HA 0.176 4.548 4.340 0.054 0.000 0.258 39 Q C -0.825 175.228 176.000 0.088 0.000 1.037 39 Q CA -0.458 55.412 55.803 0.113 0.000 0.764 39 Q CB 1.532 30.388 28.738 0.196 0.000 1.217 39 Q HN 0.807 nan 8.270 nan 0.000 0.490 40 T N 1.257 115.848 114.554 0.062 0.000 2.828 40 T HA 0.388 4.770 4.350 0.054 0.000 0.290 40 T C -1.631 173.117 174.700 0.080 0.000 1.019 40 T CA -1.435 60.707 62.100 0.070 0.000 1.031 40 T CB 0.689 69.594 68.868 0.061 0.000 1.001 40 T HN 0.448 nan 8.240 nan 0.000 0.531 41 P HA -0.015 nan 4.420 nan 0.000 0.218 41 P C 1.107 178.454 177.300 0.080 0.000 1.148 41 P CA 0.933 64.091 63.100 0.098 0.000 0.822 41 P CB 0.022 31.792 31.700 0.116 0.000 0.784 42 E N -0.240 120.000 120.200 0.066 0.000 2.268 42 E HA -0.095 4.287 4.350 0.054 0.000 0.195 42 E C 0.532 177.158 176.600 0.043 0.000 0.995 42 E CA 0.653 57.084 56.400 0.052 0.000 0.836 42 E CB -0.473 29.255 29.700 0.047 0.000 0.763 42 E HN 0.186 nan 8.360 nan 0.000 0.491 43 K N -0.742 119.686 120.400 0.046 0.000 3.434 43 K HA -0.156 4.196 4.320 0.054 0.000 0.303 43 K C -0.294 176.319 176.600 0.021 0.000 1.351 43 K CA 0.212 56.520 56.287 0.034 0.000 0.900 43 K CB -1.073 31.444 32.500 0.027 0.000 1.385 43 K HN 0.022 nan 8.250 nan 0.000 0.477 44 R N 0.737 121.255 120.500 0.030 0.000 2.637 44 R HA 0.419 4.792 4.340 0.054 0.000 0.269 44 R C 0.475 176.796 176.300 0.035 0.000 1.089 44 R CA -0.285 55.832 56.100 0.029 0.000 1.177 44 R CB 0.418 30.741 30.300 0.038 0.000 1.091 44 R HN 0.086 nan 8.270 nan 0.000 0.540 45 L N 1.593 122.841 121.223 0.043 0.000 2.329 45 L HA 0.402 4.774 4.340 0.054 0.000 0.279 45 L C -0.014 176.931 176.870 0.126 0.000 1.014 45 L CA -0.384 54.497 54.840 0.069 0.000 0.814 45 L CB 1.618 43.707 42.059 0.050 0.000 1.257 45 L HN 0.615 nan 8.230 nan 0.000 0.424 46 E N 2.729 123.030 120.200 0.169 0.000 2.343 46 E HA 0.273 4.655 4.350 0.054 0.000 0.278 46 E C -1.750 175.029 176.600 0.298 0.000 0.910 46 E CA -0.912 55.622 56.400 0.224 0.000 0.757 46 E CB 2.168 31.965 29.700 0.161 0.000 1.218 46 E HN 0.535 nan 8.360 nan 0.000 0.435 47 W N 3.836 125.227 121.300 0.152 0.000 2.376 47 W HA 0.443 5.135 4.660 0.054 0.000 0.322 47 W C -1.064 175.591 176.519 0.227 0.000 1.160 47 W CA -0.752 56.718 57.345 0.208 0.000 1.218 47 W CB 1.022 30.585 29.460 0.172 0.000 1.205 47 W HN 0.405 nan 8.180 nan 0.000 0.559 48 V N 3.266 122.839 119.914 -0.568 0.000 3.219 48 V HA 0.372 4.525 4.120 0.054 0.000 0.240 48 V C 0.603 176.385 176.094 -0.520 0.000 1.222 48 V CA 0.950 63.010 62.300 -0.400 0.000 1.181 48 V CB -0.280 31.639 31.823 0.159 0.000 0.941 48 V HN 0.712 nan 8.190 nan 0.000 0.471 49 A N 0.027 122.497 122.820 -0.582 0.000 2.572 49 A HA 0.788 5.140 4.320 0.054 0.000 0.295 49 A C -1.958 175.470 177.584 -0.259 0.000 1.072 49 A CA -0.341 51.443 52.037 -0.422 0.000 0.691 49 A CB 2.123 21.188 19.000 0.109 0.000 1.291 49 A HN 0.188 nan 8.150 nan 0.000 0.404 50 F N 1.703 121.492 119.950 -0.268 0.000 2.540 50 F HA 0.807 5.367 4.527 0.054 0.000 0.317 50 F C -1.347 174.439 175.800 -0.023 0.000 1.104 50 F CA -1.252 56.820 58.000 0.120 0.000 0.913 50 F CB 1.462 40.755 39.000 0.487 0.000 1.170 50 F HN 0.473 nan 8.300 nan 0.000 0.450 51 I N 4.667 124.733 120.570 -0.840 0.000 2.545 51 I HA 0.506 4.709 4.170 0.054 0.000 0.292 51 I C -0.508 175.003 176.117 -1.010 0.000 1.040 51 I CA -0.259 60.597 61.300 -0.740 0.000 1.068 51 I CB 2.093 39.910 38.000 -0.305 0.000 1.251 51 I HN 0.696 nan 8.210 nan 0.000 0.424 52 S N 3.756 119.053 115.700 -0.671 0.000 2.707 52 S HA 0.366 4.868 4.470 0.054 0.000 0.276 52 S C 1.223 175.673 174.600 -0.251 0.000 1.179 52 S CA -0.226 57.731 58.200 -0.404 0.000 0.992 52 S CB 1.198 64.309 63.200 -0.147 0.000 1.030 52 S HN 0.608 nan 8.310 nan 0.000 0.554 53 S N 0.605 116.203 115.700 -0.171 0.000 2.378 53 S HA -0.094 4.408 4.470 0.054 0.000 0.229 53 S C 1.507 176.030 174.600 -0.129 0.000 1.052 53 S CA 1.790 59.900 58.200 -0.151 0.000 1.084 53 S CB -1.052 62.090 63.200 -0.097 0.000 0.950 53 S HN 1.004 nan 8.310 nan 0.000 0.440 54 G N -1.143 107.606 108.800 -0.085 0.000 3.959 54 G HA2 0.450 4.442 3.960 0.054 0.000 0.298 54 G HA3 0.450 4.442 3.960 0.054 0.000 0.298 54 G C 0.665 175.536 174.900 -0.048 0.000 1.211 54 G CA 0.184 45.249 45.100 -0.058 0.000 1.001 54 G HN 0.855 nan 8.290 nan 0.000 0.561 55 G N -0.219 108.535 108.800 -0.077 0.000 2.379 55 G HA2 -0.166 3.827 3.960 0.054 0.000 0.297 55 G HA3 -0.166 3.827 3.960 0.054 0.000 0.297 55 G C 1.213 176.092 174.900 -0.035 0.000 1.004 55 G CA 0.619 45.682 45.100 -0.063 0.000 0.921 55 G HN 0.955 nan 8.290 nan 0.000 0.511 56 G N -1.040 107.739 108.800 -0.036 0.000 2.453 56 G HA2 0.494 4.487 3.960 0.054 0.000 0.215 56 G HA3 0.494 4.487 3.960 0.054 0.000 0.215 56 G C 0.786 175.695 174.900 0.016 0.000 1.147 56 G CA 1.382 46.481 45.100 -0.002 0.000 0.802 56 G HN 1.492 nan 8.290 nan 0.000 0.535 57 R N 0.335 120.833 120.500 -0.004 0.000 2.628 57 R HA 0.704 5.077 4.340 0.054 0.000 0.288 57 R C -0.490 175.808 176.300 -0.003 0.000 0.980 57 R CA -0.041 56.089 56.100 0.049 0.000 0.891 57 R CB 0.414 30.797 30.300 0.139 0.000 1.188 57 R HN 0.519 nan 8.270 nan 0.000 0.450 58 T N -1.204 113.392 114.554 0.070 0.000 2.848 58 T HA 0.718 5.100 4.350 0.054 0.000 0.285 58 T C -0.458 174.293 174.700 0.084 0.000 0.995 58 T CA -0.721 61.383 62.100 0.006 0.000 0.970 58 T CB 1.715 70.578 68.868 -0.009 0.000 0.976 58 T HN 0.450 nan 8.240 nan 0.000 0.441 59 S N 1.819 117.555 115.700 0.059 0.000 2.521 59 S HA 0.784 5.287 4.470 0.054 0.000 0.295 59 S C -1.659 172.909 174.600 -0.053 0.000 1.098 59 S CA -0.653 57.669 58.200 0.203 0.000 0.999 59 S CB 0.644 64.127 63.200 0.470 0.000 1.034 59 S HN 0.706 nan 8.310 nan 0.000 0.483 60 Y N 1.605 122.107 120.300 0.336 0.000 2.597 60 Y HA 0.535 5.117 4.550 0.054 0.000 0.340 60 Y C -2.570 173.492 175.900 0.269 0.000 1.097 60 Y CA -2.187 56.026 58.100 0.189 0.000 1.037 60 Y CB 1.434 39.921 38.460 0.045 0.000 1.305 60 Y HN 0.397 nan 8.280 nan 0.000 0.463 61 P HA 0.218 nan 4.420 nan 0.000 0.296 61 P C -0.593 176.796 177.300 0.148 0.000 1.306 61 P CA -0.406 62.889 63.100 0.325 0.000 0.818 61 P CB 1.479 33.419 31.700 0.400 0.000 0.969 62 D N 0.988 121.454 120.400 0.110 0.000 2.408 62 D HA -0.168 4.505 4.640 0.054 0.000 0.215 62 D C 0.983 177.279 176.300 -0.006 0.000 0.982 62 D CA 1.750 55.781 54.000 0.050 0.000 0.962 62 D CB -0.438 40.398 40.800 0.058 0.000 0.872 62 D HN 0.463 nan 8.370 nan 0.000 0.490 63 T N -2.725 111.808 114.554 -0.035 0.000 3.054 63 T HA 0.148 4.530 4.350 0.054 0.000 0.255 63 T C 1.591 176.162 174.700 -0.216 0.000 1.035 63 T CA 0.360 62.408 62.100 -0.086 0.000 0.941 63 T CB 0.471 69.306 68.868 -0.056 0.000 1.026 63 T HN 0.226 nan 8.240 nan 0.000 0.533 64 V N -2.924 116.827 119.914 -0.270 0.000 3.431 64 V HA 0.446 4.598 4.120 0.054 0.000 0.255 64 V C 0.550 176.434 176.094 -0.349 0.000 1.403 64 V CA -0.564 61.401 62.300 -0.558 0.000 1.101 64 V CB -0.306 30.994 31.823 -0.872 0.000 0.891 64 V HN 0.136 nan 8.190 nan 0.000 0.446 65 K N 1.944 122.230 120.400 -0.189 0.000 2.477 65 K HA 0.249 4.601 4.320 0.054 0.000 0.275 65 K C 1.276 177.783 176.600 -0.155 0.000 1.054 65 K CA 1.408 57.607 56.287 -0.146 0.000 1.135 65 K CB -0.245 32.253 32.500 -0.003 0.000 0.854 65 K HN 1.070 nan 8.250 nan 0.000 0.484 66 G N 3.748 112.427 108.800 -0.203 0.000 2.159 66 G HA2 -0.298 3.695 3.960 0.054 0.000 0.256 66 G HA3 -0.298 3.695 3.960 0.054 0.000 0.256 66 G C 0.622 175.469 174.900 -0.089 0.000 0.977 66 G CA 0.557 45.580 45.100 -0.129 0.000 0.652 66 G HN 0.757 nan 8.290 nan 0.000 0.531 67 R N -1.733 118.725 120.500 -0.070 0.000 2.507 67 R HA 0.362 4.734 4.340 0.054 0.000 0.230 67 R C -0.074 176.385 176.300 0.265 0.000 0.897 67 R CA 0.003 56.160 56.100 0.094 0.000 1.006 67 R CB 0.599 30.997 30.300 0.164 0.000 1.341 67 R HN 0.245 nan 8.270 nan 0.000 0.604 68 F N 0.257 120.052 119.950 -0.259 0.000 2.492 68 F HA 0.506 5.066 4.527 0.054 0.000 0.327 68 F C 0.271 175.892 175.800 -0.300 0.000 1.079 68 F CA -1.063 56.797 58.000 -0.232 0.000 0.967 68 F CB 2.163 41.066 39.000 -0.160 0.000 1.169 68 F HN -0.367 nan 8.300 nan 0.000 0.472 69 T N 3.536 118.127 114.554 0.061 0.000 2.971 69 T HA 0.545 4.928 4.350 0.054 0.000 0.304 69 T C -1.038 173.819 174.700 0.261 0.000 1.038 69 T CA -0.394 61.805 62.100 0.164 0.000 1.007 69 T CB 1.383 70.286 68.868 0.058 0.000 1.055 69 T HN 0.522 nan 8.240 nan 0.000 0.451 70 I N 3.477 124.282 120.570 0.391 0.000 2.607 70 I HA 0.826 5.028 4.170 0.054 0.000 0.305 70 I C -0.416 175.830 176.117 0.214 0.000 0.995 70 I CA 0.135 61.602 61.300 0.278 0.000 1.148 70 I CB 1.269 39.394 38.000 0.207 0.000 1.323 70 I HN 0.820 nan 8.210 nan 0.000 0.461 71 S N 5.232 121.073 115.700 0.234 0.000 2.633 71 S HA 0.641 5.143 4.470 0.054 0.000 0.271 71 S C -1.347 173.391 174.600 0.231 0.000 1.112 71 S CA -1.187 57.137 58.200 0.207 0.000 0.828 71 S CB 1.423 64.748 63.200 0.209 0.000 1.086 71 S HN 0.930 nan 8.310 nan 0.000 0.461 72 R N 0.085 120.693 120.500 0.180 0.000 2.643 72 R HA 0.760 5.132 4.340 0.054 0.000 0.269 72 R C -2.194 174.196 176.300 0.151 0.000 1.037 72 R CA -0.777 55.406 56.100 0.137 0.000 0.894 72 R CB 1.338 31.733 30.300 0.159 0.000 1.238 72 R HN 0.517 nan 8.270 nan 0.000 0.459 73 D N 1.425 121.890 120.400 0.109 0.000 2.462 73 D HA 0.143 4.816 4.640 0.054 0.000 0.249 73 D C -0.265 176.074 176.300 0.066 0.000 1.117 73 D CA -0.275 53.784 54.000 0.098 0.000 0.900 73 D CB 1.031 41.907 40.800 0.127 0.000 1.039 73 D HN 0.619 nan 8.370 nan 0.000 0.516 74 D N 2.229 122.712 120.400 0.138 0.000 2.144 74 D HA -0.164 4.509 4.640 0.054 0.000 0.199 74 D C 1.784 178.121 176.300 0.062 0.000 0.984 74 D CA 0.600 54.721 54.000 0.201 0.000 0.834 74 D CB 0.331 41.221 40.800 0.150 0.000 0.955 74 D HN 0.453 nan 8.370 nan 0.000 0.465 75 A N 1.719 124.555 122.820 0.026 0.000 1.892 75 A HA -0.204 4.148 4.320 0.054 0.000 0.218 75 A C 2.145 179.697 177.584 -0.054 0.000 1.188 75 A CA 1.433 53.466 52.037 -0.006 0.000 0.631 75 A CB -0.254 18.752 19.000 0.010 0.000 0.822 75 A HN -0.013 nan 8.150 nan 0.000 0.447 76 K N -1.483 118.867 120.400 -0.083 0.000 2.400 76 K HA 0.013 4.366 4.320 0.054 0.000 0.194 76 K C -0.192 176.221 176.600 -0.311 0.000 1.033 76 K CA 0.361 56.562 56.287 -0.144 0.000 1.021 76 K CB 0.032 32.479 32.500 -0.088 0.000 0.808 76 K HN 0.500 nan 8.250 nan 0.000 0.505 77 N N 1.144 119.550 118.700 -0.489 0.000 2.816 77 N HA -0.121 4.651 4.740 0.054 0.000 0.247 77 N C -0.935 173.746 175.510 -1.382 0.000 1.100 77 N CA 1.267 53.655 53.050 -1.103 0.000 0.687 77 N CB -1.497 36.575 38.487 -0.693 0.000 1.003 77 N HN 0.449 nan 8.380 nan 0.000 0.554 78 T N -2.956 110.968 114.554 -1.051 0.000 2.909 78 T HA 0.668 5.050 4.350 0.054 0.000 0.299 78 T C -0.604 173.811 174.700 -0.475 0.000 1.073 78 T CA -0.960 60.694 62.100 -0.743 0.000 0.999 78 T CB 2.454 70.913 68.868 -0.683 0.000 1.098 78 T HN 0.079 nan 8.240 nan 0.000 0.477 79 L N 2.769 123.810 121.223 -0.304 0.000 2.295 79 L HA 0.653 5.025 4.340 0.054 0.000 0.285 79 L C -1.630 175.238 176.870 -0.003 0.000 1.035 79 L CA -0.855 53.931 54.840 -0.091 0.000 0.806 79 L CB 0.551 42.588 42.059 -0.037 0.000 1.214 79 L HN 0.736 nan 8.230 nan 0.000 0.426 80 Y N 5.122 125.620 120.300 0.331 0.000 2.341 80 Y HA 0.611 5.193 4.550 0.054 0.000 0.337 80 Y C -0.459 175.619 175.900 0.297 0.000 1.014 80 Y CA -0.924 57.348 58.100 0.288 0.000 1.111 80 Y CB 1.765 40.300 38.460 0.125 0.000 1.194 80 Y HN 0.466 nan 8.280 nan 0.000 0.462 81 L N 3.882 125.206 121.223 0.168 0.000 2.349 81 L HA 0.533 4.905 4.340 0.054 0.000 0.278 81 L C -0.928 175.764 176.870 -0.297 0.000 0.996 81 L CA -0.782 53.884 54.840 -0.290 0.000 0.825 81 L CB 1.710 43.036 42.059 -1.222 0.000 1.243 81 L HN 0.673 nan 8.230 nan 0.000 0.412 82 Q N 5.438 125.115 119.800 -0.204 0.000 2.425 82 Q HA 0.513 4.885 4.340 0.054 0.000 0.254 82 Q C -1.454 174.331 176.000 -0.358 0.000 1.032 82 Q CA -0.106 55.553 55.803 -0.240 0.000 0.798 82 Q CB 0.953 29.613 28.738 -0.130 0.000 1.210 82 Q HN 0.699 nan 8.270 nan 0.000 0.491 83 M N 2.439 121.699 119.600 -0.567 0.000 2.146 83 M HA 0.352 4.865 4.480 0.054 0.000 0.357 83 M C -0.147 175.938 176.300 -0.359 0.000 1.261 83 M CA -0.305 54.521 55.300 -0.790 0.000 1.106 83 M CB 1.401 33.391 32.600 -1.018 0.000 1.612 83 M HN 0.727 nan 8.290 nan 0.000 0.470 84 S N 1.621 117.208 115.700 -0.189 0.000 2.745 84 S HA 0.430 4.932 4.470 0.054 0.000 0.306 84 S C 0.152 174.753 174.600 0.002 0.000 1.137 84 S CA -0.500 57.652 58.200 -0.079 0.000 0.900 84 S CB 1.823 64.994 63.200 -0.049 0.000 1.176 84 S HN 0.731 nan 8.310 nan 0.000 0.520 85 S N 0.622 116.324 115.700 0.004 0.000 3.243 85 S HA -0.134 4.369 4.470 0.054 0.000 0.333 85 S C 0.183 174.813 174.600 0.051 0.000 0.913 85 S CA 0.271 58.484 58.200 0.022 0.000 1.310 85 S CB -1.959 61.254 63.200 0.022 0.000 0.894 85 S HN 0.518 nan 8.310 nan 0.000 0.498 86 L N 1.958 123.203 121.223 0.037 0.000 2.483 86 L HA 0.207 4.579 4.340 0.054 0.000 0.275 86 L C 0.784 177.689 176.870 0.059 0.000 1.220 86 L CA 0.449 55.326 54.840 0.061 0.000 0.833 86 L CB 0.358 42.430 42.059 0.022 0.000 1.102 86 L HN 0.597 nan 8.230 nan 0.000 0.490 87 Q N 0.147 119.996 119.800 0.082 0.000 2.284 87 Q HA 0.243 4.615 4.340 0.054 0.000 0.269 87 Q C 0.340 176.386 176.000 0.077 0.000 1.026 87 Q CA -0.332 55.509 55.803 0.063 0.000 0.831 87 Q CB 1.659 30.428 28.738 0.053 0.000 1.322 87 Q HN 0.654 nan 8.270 nan 0.000 0.419 88 S N 2.285 118.021 115.700 0.060 0.000 2.421 88 S HA -0.364 4.138 4.470 0.054 0.000 0.239 88 S C 1.074 175.727 174.600 0.088 0.000 1.054 88 S CA 2.132 60.373 58.200 0.069 0.000 1.035 88 S CB -0.646 62.578 63.200 0.040 0.000 0.840 88 S HN 0.792 nan 8.310 nan 0.000 0.475 89 E N 1.969 122.217 120.200 0.080 0.000 2.110 89 E HA -0.137 4.245 4.350 0.054 0.000 0.193 89 E C 1.206 177.884 176.600 0.131 0.000 0.988 89 E CA 1.175 57.626 56.400 0.084 0.000 0.804 89 E CB -0.493 29.241 29.700 0.056 0.000 0.745 89 E HN 0.634 nan 8.360 nan 0.000 0.458 90 D N 1.428 121.936 120.400 0.179 0.000 2.407 90 D HA -0.090 4.582 4.640 0.054 0.000 0.234 90 D C 0.587 177.080 176.300 0.323 0.000 1.029 90 D CA 0.876 55.059 54.000 0.305 0.000 0.937 90 D CB -0.522 40.522 40.800 0.407 0.000 0.882 90 D HN 0.156 nan 8.370 nan 0.000 0.531 91 T N -0.458 114.232 114.554 0.227 0.000 2.750 91 T HA 0.425 4.807 4.350 0.054 0.000 0.286 91 T C -0.180 174.668 174.700 0.248 0.000 0.911 91 T CA -0.395 61.845 62.100 0.234 0.000 1.130 91 T CB 0.223 69.207 68.868 0.194 0.000 0.873 91 T HN 0.149 nan 8.240 nan 0.000 0.536 92 A N 4.999 128.014 122.820 0.325 0.000 2.586 92 A HA 0.654 5.007 4.320 0.054 0.000 0.290 92 A C -0.561 177.171 177.584 0.246 0.000 1.086 92 A CA -1.077 51.077 52.037 0.195 0.000 0.665 92 A CB 1.076 20.089 19.000 0.022 0.000 1.279 92 A HN 0.802 nan 8.150 nan 0.000 0.423 93 M N 1.170 120.878 119.600 0.180 0.000 2.217 93 M HA 0.338 4.850 4.480 0.054 0.000 0.352 93 M C -1.534 174.875 176.300 0.181 0.000 1.376 93 M CA 0.761 56.170 55.300 0.181 0.000 1.107 93 M CB 0.019 32.737 32.600 0.197 0.000 1.723 93 M HN 0.545 nan 8.290 nan 0.000 0.461 94 Y N 3.694 124.024 120.300 0.051 0.000 2.331 94 Y HA 0.458 5.040 4.550 0.053 0.000 0.338 94 Y C -1.045 174.961 175.900 0.175 0.000 0.992 94 Y CA -0.620 57.617 58.100 0.229 0.000 1.121 94 Y CB 0.796 39.368 38.460 0.188 0.000 1.184 94 Y HN 0.471 nan 8.280 nan 0.000 0.469 95 Y N 1.421 122.090 120.300 0.614 0.000 2.524 95 Y HA 0.593 5.175 4.550 0.053 0.000 0.344 95 Y C -0.061 176.004 175.900 0.274 0.000 1.012 95 Y CA -1.292 57.084 58.100 0.460 0.000 1.068 95 Y CB 1.677 40.453 38.460 0.527 0.000 1.249 95 Y HN 0.715 nan 8.280 nan 0.000 0.468 96 c N 0.268 118.924 118.600 0.093 0.000 2.411 96 c HA 0.975 5.578 4.570 0.054 0.000 0.330 96 c C -0.405 173.559 174.090 -0.210 0.000 1.224 96 c CA -0.568 55.538 56.329 -0.373 0.000 1.770 96 c CB 0.368 42.370 42.510 -0.846 0.000 2.297 96 c HN 0.903 nan 8.230 nan 0.000 0.507 97 T N 1.117 115.449 114.554 -0.371 0.000 2.921 97 T HA 0.548 4.931 4.350 0.054 0.000 0.297 97 T C -0.689 173.839 174.700 -0.286 0.000 1.013 97 T CA -0.517 61.265 62.100 -0.530 0.000 0.990 97 T CB 1.319 69.528 68.868 -1.099 0.000 1.023 97 T HN 1.088 nan 8.240 nan 0.000 0.447 98 R N 2.225 122.578 120.500 -0.245 0.000 2.308 98 R HA 0.180 4.553 4.340 0.054 0.000 0.305 98 R C -0.898 175.365 176.300 -0.062 0.000 1.053 98 R CA -0.331 55.672 56.100 -0.161 0.000 0.957 98 R CB 0.211 30.349 30.300 -0.269 0.000 1.022 98 R HN 0.902 nan 8.270 nan 0.000 0.461 99 H N 4.805 123.807 119.070 -0.114 0.000 3.067 99 H HA 0.040 4.628 4.556 0.054 0.000 0.265 99 H C -0.495 174.791 175.328 -0.070 0.000 1.234 99 H CA -0.348 55.668 56.048 -0.053 0.000 1.452 99 H CB 0.167 29.957 29.762 0.047 0.000 1.527 99 H HN 0.332 nan 8.280 nan 0.000 0.486 100 F N 4.463 124.287 119.950 -0.210 0.000 2.678 100 F HA 0.032 4.592 4.527 0.054 0.000 0.358 100 F C -0.395 175.358 175.800 -0.077 0.000 1.256 100 F CA -0.937 56.840 58.000 -0.372 0.000 1.278 100 F CB -1.568 37.264 39.000 -0.281 0.000 1.681 100 F HN 0.512 nan 8.300 nan 0.000 0.661 101 Y N 1.956 122.251 120.300 -0.008 0.000 2.994 101 Y HA -0.147 4.436 4.550 0.054 0.000 0.168 101 Y C 1.132 177.009 175.900 -0.039 0.000 1.648 101 Y CA 0.216 58.285 58.100 -0.053 0.000 0.924 101 Y CB -1.619 36.725 38.460 -0.192 0.000 1.415 101 Y HN 0.692 nan 8.280 nan 0.000 0.391 102 A N -1.505 121.380 122.820 0.108 0.000 2.910 102 A HA -0.222 4.131 4.320 0.054 0.000 0.267 102 A C 0.232 177.787 177.584 -0.049 0.000 1.310 102 A CA 1.172 53.194 52.037 -0.025 0.000 0.934 102 A CB -1.843 17.143 19.000 -0.023 0.000 1.057 102 A HN 0.986 nan 8.150 nan 0.000 0.742 103 V N 1.760 121.688 119.914 0.024 0.000 2.217 103 V HA 0.270 4.423 4.120 0.054 0.000 0.264 103 V C 0.736 176.835 176.094 0.008 0.000 1.107 103 V CA -0.286 62.032 62.300 0.031 0.000 0.913 103 V CB 0.716 32.603 31.823 0.106 0.000 1.153 103 V HN 0.452 nan 8.190 nan 0.000 0.469 104 L N 4.878 126.058 121.223 -0.072 0.000 2.919 104 L HA -0.091 4.281 4.340 0.054 0.000 0.289 104 L C 1.220 178.056 176.870 -0.057 0.000 1.050 104 L CA 0.417 55.184 54.840 -0.122 0.000 1.071 104 L CB -0.240 41.764 42.059 -0.091 0.000 1.499 104 L HN 0.740 nan 8.230 nan 0.000 0.443 105 D N 1.053 121.380 120.400 -0.121 0.000 2.597 105 D HA -0.058 4.614 4.640 0.054 0.000 0.261 105 D C 0.225 176.382 176.300 -0.239 0.000 1.023 105 D CA 0.328 54.224 54.000 -0.172 0.000 0.927 105 D CB 0.130 40.736 40.800 -0.323 0.000 1.168 105 D HN 0.233 nan 8.370 nan 0.000 0.491 106 Y N -0.162 120.039 120.300 -0.164 0.000 2.328 106 Y HA 0.444 5.027 4.550 0.053 0.000 0.337 106 Y C -0.570 175.256 175.900 -0.122 0.000 1.008 106 Y CA -0.875 57.172 58.100 -0.089 0.000 1.129 106 Y CB 1.078 39.405 38.460 -0.221 0.000 1.185 106 Y HN -0.140 nan 8.280 nan 0.000 0.476 107 W N 1.182 122.552 121.300 0.116 0.000 2.761 107 W HA 0.664 5.357 4.660 0.055 0.000 0.340 107 W C 0.442 177.060 176.519 0.165 0.000 1.072 107 W CA -1.218 56.196 57.345 0.116 0.000 1.215 107 W CB 1.244 30.741 29.460 0.062 0.000 1.420 107 W HN 0.709 nan 8.180 nan 0.000 0.519 108 G N 0.284 109.329 108.800 0.409 0.000 2.683 108 G HA2 0.380 4.373 3.960 0.054 0.000 0.260 108 G HA3 0.380 4.373 3.960 0.054 0.000 0.260 108 G C 0.958 176.106 174.900 0.413 0.000 1.238 108 G CA 0.155 45.445 45.100 0.316 0.000 0.934 108 G HN 0.711 nan 8.290 nan 0.000 0.534 109 R N -1.094 119.550 120.500 0.241 0.000 2.127 109 R HA 0.491 4.864 4.340 0.054 0.000 0.217 109 R C 1.583 177.955 176.300 0.120 0.000 1.074 109 R CA 1.751 57.974 56.100 0.205 0.000 0.991 109 R CB -1.085 29.283 30.300 0.114 0.000 0.895 109 R HN 2.694 nan 8.270 nan 0.000 0.450 110 G N -2.618 106.116 108.800 -0.111 0.000 2.619 110 G HA2 0.146 4.138 3.960 0.054 0.000 0.686 110 G HA3 0.146 4.138 3.960 0.054 0.000 0.686 110 G C -0.210 174.577 174.900 -0.187 0.000 1.256 110 G CA 0.068 44.832 45.100 -0.560 0.000 0.826 110 G HN 0.975 nan 8.290 nan 0.000 0.619 111 T N 0.380 114.870 114.554 -0.106 0.000 3.008 111 T HA 0.591 4.973 4.350 0.054 0.000 0.328 111 T C 0.513 175.242 174.700 0.047 0.000 1.020 111 T CA 0.591 62.697 62.100 0.011 0.000 1.043 111 T CB 0.516 69.424 68.868 0.066 0.000 1.010 111 T HN 0.998 nan 8.240 nan 0.000 0.466 112 T N 4.896 119.476 114.554 0.044 0.000 2.934 112 T HA 0.334 4.717 4.350 0.054 0.000 0.306 112 T C -0.240 174.510 174.700 0.083 0.000 1.042 112 T CA 0.245 62.396 62.100 0.085 0.000 1.145 112 T CB 0.020 68.925 68.868 0.061 0.000 0.982 112 T HN 0.578 nan 8.240 nan 0.000 0.544 113 L N 4.323 125.628 121.223 0.136 0.000 2.376 113 L HA 0.584 4.956 4.340 0.054 0.000 0.275 113 L C -0.505 176.451 176.870 0.144 0.000 0.987 113 L CA -0.093 54.805 54.840 0.096 0.000 0.828 113 L CB 2.133 44.201 42.059 0.015 0.000 1.249 113 L HN 0.550 nan 8.230 nan 0.000 0.409 114 T N 4.387 119.013 114.554 0.121 0.000 2.807 114 T HA 0.607 4.989 4.350 0.054 0.000 0.279 114 T C -0.685 174.109 174.700 0.157 0.000 0.993 114 T CA -0.407 61.795 62.100 0.170 0.000 0.970 114 T CB 1.647 70.639 68.868 0.207 0.000 0.950 114 T HN 0.348 nan 8.240 nan 0.000 0.441 115 V N 2.750 122.759 119.914 0.158 0.000 2.266 115 V HA 0.484 4.636 4.120 0.054 0.000 0.266 115 V C 0.206 176.367 176.094 0.111 0.000 1.036 115 V CA -0.605 61.764 62.300 0.115 0.000 0.828 115 V CB 0.553 32.430 31.823 0.090 0.000 1.081 115 V HN 0.900 nan 8.190 nan 0.000 0.449 116 S N 2.167 117.943 115.700 0.128 0.000 2.739 116 S HA 0.657 5.160 4.470 0.054 0.000 0.306 116 S C 0.852 175.403 174.600 -0.082 0.000 1.115 116 S CA 0.143 58.352 58.200 0.016 0.000 0.985 116 S CB 2.164 65.371 63.200 0.012 0.000 1.133 116 S HN 0.615 nan 8.310 nan 0.000 0.541 117 S N 0.696 116.280 115.700 -0.193 0.000 2.701 117 S HA 0.497 4.999 4.470 0.054 0.000 0.242 117 S C 0.759 175.209 174.600 -0.250 0.000 1.025 117 S CA -0.069 58.036 58.200 -0.158 0.000 1.016 117 S CB 0.077 63.218 63.200 -0.100 0.000 0.977 117 S HN 0.888 nan 8.310 nan 0.000 0.546 118 A N 2.528 125.046 122.820 -0.503 0.000 2.192 118 A HA 0.526 4.878 4.320 0.054 0.000 0.285 118 A C 0.502 177.853 177.584 -0.389 0.000 1.515 118 A CA 0.527 52.182 52.037 -0.637 0.000 0.885 118 A CB 0.114 18.346 19.000 -1.280 0.000 1.274 118 A HN 0.227 nan 8.150 nan 0.000 0.553 119 K N -1.786 118.458 120.400 -0.259 0.000 2.587 119 K HA 0.309 4.661 4.320 0.054 0.000 0.276 119 K C -1.261 175.469 176.600 0.215 0.000 0.956 119 K CA -0.403 55.891 56.287 0.012 0.000 0.857 119 K CB 1.372 33.874 32.500 0.002 0.000 1.431 119 K HN 0.668 nan 8.250 nan 0.000 0.420 120 T N 1.817 116.534 114.554 0.272 0.000 2.871 120 T HA 0.130 4.513 4.350 0.054 0.000 0.296 120 T C 0.321 175.182 174.700 0.269 0.000 0.998 120 T CA 0.695 63.002 62.100 0.344 0.000 1.162 120 T CB 0.028 69.036 68.868 0.232 0.000 0.947 120 T HN 0.502 nan 8.240 nan 0.000 0.536 121 T N 4.616 119.357 114.554 0.311 0.000 3.109 121 T HA 0.502 4.885 4.350 0.054 0.000 0.311 121 T C -2.993 171.774 174.700 0.112 0.000 1.011 121 T CA -2.039 60.169 62.100 0.181 0.000 1.026 121 T CB 1.434 70.372 68.868 0.116 0.000 1.047 121 T HN 0.160 nan 8.240 nan 0.000 0.448 122 P HA 0.393 nan 4.420 nan 0.000 0.273 122 P C -2.616 174.649 177.300 -0.059 0.000 1.250 122 P CA -1.338 61.735 63.100 -0.044 0.000 0.793 122 P CB -0.078 31.660 31.700 0.063 0.000 1.011 123 P HA 0.234 nan 4.420 nan 0.000 0.287 123 P C -0.872 176.396 177.300 -0.053 0.000 1.296 123 P CA -0.388 62.718 63.100 0.010 0.000 0.811 123 P CB 0.871 32.590 31.700 0.031 0.000 1.211 124 S N -0.755 114.891 115.700 -0.091 0.000 2.482 124 S HA 0.463 4.965 4.470 0.054 0.000 0.303 124 S C -0.406 173.917 174.600 -0.462 0.000 1.091 124 S CA -0.593 57.443 58.200 -0.274 0.000 1.057 124 S CB 1.053 64.133 63.200 -0.200 0.000 1.031 124 S HN 0.171 nan 8.310 nan 0.000 0.485 125 V N 4.095 123.693 119.914 -0.527 0.000 2.448 125 V HA 0.499 4.652 4.120 0.054 0.000 0.295 125 V C -1.497 174.275 176.094 -0.537 0.000 1.025 125 V CA -0.567 61.478 62.300 -0.425 0.000 0.859 125 V CB 0.776 32.473 31.823 -0.211 0.000 0.988 125 V HN 0.810 nan 8.190 nan 0.000 0.431 126 Y N 5.194 125.517 120.300 0.039 0.000 2.446 126 Y HA 0.610 5.193 4.550 0.055 0.000 0.345 126 Y C -2.365 173.572 175.900 0.062 0.000 0.984 126 Y CA -3.379 54.750 58.100 0.047 0.000 1.058 126 Y CB 1.632 40.122 38.460 0.050 0.000 1.220 126 Y HN 0.432 nan 8.280 nan 0.000 0.455 127 P HA 0.267 nan 4.420 nan 0.000 0.275 127 P C -0.908 176.504 177.300 0.186 0.000 1.228 127 P CA -0.157 63.058 63.100 0.192 0.000 0.786 127 P CB 0.802 32.611 31.700 0.182 0.000 0.927 128 L N 1.592 122.919 121.223 0.174 0.000 2.384 128 L HA 0.589 4.961 4.340 0.054 0.000 0.261 128 L C 0.180 177.107 176.870 0.095 0.000 1.024 128 L CA -0.711 54.208 54.840 0.132 0.000 0.899 128 L CB 1.045 43.182 42.059 0.131 0.000 1.243 128 L HN 0.318 nan 8.230 nan 0.000 0.449 129 A N 2.968 125.851 122.820 0.105 0.000 2.306 129 A HA 0.708 5.060 4.320 0.054 0.000 0.314 129 A C -1.387 176.247 177.584 0.084 0.000 1.164 129 A CA -1.207 50.903 52.037 0.122 0.000 0.822 129 A CB 0.646 19.769 19.000 0.205 0.000 1.130 129 A HN 0.534 nan 8.150 nan 0.000 0.496 130 P HA -0.030 nan 4.420 nan 0.000 0.217 130 P C 1.039 178.388 177.300 0.081 0.000 1.162 130 P CA 2.297 65.430 63.100 0.055 0.000 0.901 130 P CB -0.030 31.736 31.700 0.110 0.000 0.793 131 G N -2.508 106.363 108.800 0.119 0.000 2.418 131 G HA2 -0.146 3.846 3.960 0.054 0.000 0.206 131 G HA3 -0.146 3.846 3.960 0.054 0.000 0.206 131 G C -0.509 174.441 174.900 0.083 0.000 1.202 131 G CA -0.236 44.914 45.100 0.083 0.000 1.061 131 G HN 0.221 nan 8.290 nan 0.000 0.563 132 S N 0.695 116.430 115.700 0.058 0.000 2.561 132 S HA 0.357 4.859 4.470 0.054 0.000 0.294 132 S C 1.773 176.410 174.600 0.062 0.000 1.294 132 S CA 0.891 59.121 58.200 0.051 0.000 1.055 132 S CB 1.214 64.435 63.200 0.035 0.000 0.819 132 S HN 2.036 nan 8.310 nan 0.000 0.503 133 A N 2.622 125.478 122.820 0.060 0.000 2.285 133 A HA 0.069 4.421 4.320 0.054 0.000 0.214 133 A C 1.795 179.414 177.584 0.058 0.000 1.188 133 A CA 0.962 53.039 52.037 0.066 0.000 0.707 133 A CB -1.064 17.965 19.000 0.048 0.000 0.771 133 A HN 1.179 nan 8.150 nan 0.000 0.488 134 A N 1.080 123.928 122.820 0.046 0.000 1.862 134 A HA -0.049 4.304 4.320 0.054 0.000 0.198 134 A C 1.210 178.815 177.584 0.034 0.000 1.529 134 A CA 0.802 52.860 52.037 0.034 0.000 1.659 134 A CB -1.060 17.956 19.000 0.028 0.000 0.666 134 A HN 0.818 nan 8.150 nan 0.000 0.657 135 Q N 0.336 120.162 119.800 0.043 0.000 2.804 135 Q HA -0.094 4.279 4.340 0.054 0.000 0.334 135 Q C 0.450 176.466 176.000 0.027 0.000 1.105 135 Q CA 1.586 57.414 55.803 0.042 0.000 1.128 135 Q CB -0.486 28.282 28.738 0.049 0.000 0.972 135 Q HN 0.473 nan 8.270 nan 0.000 0.403 136 T N 3.715 118.280 114.554 0.020 0.000 2.708 136 T HA -0.109 4.274 4.350 0.054 0.000 0.266 136 T C 0.639 175.346 174.700 0.012 0.000 1.037 136 T CA 1.665 63.771 62.100 0.011 0.000 1.146 136 T CB -0.233 68.637 68.868 0.003 0.000 0.865 136 T HN 0.981 nan 8.240 nan 0.000 0.435 137 N N -1.877 116.832 118.700 0.015 0.000 3.544 137 N HA -0.024 4.749 4.740 0.054 0.000 0.268 137 N C 0.971 176.491 175.510 0.017 0.000 1.291 137 N CA 0.350 53.410 53.050 0.016 0.000 0.751 137 N CB -0.072 38.421 38.487 0.010 0.000 1.622 137 N HN -0.012 nan 8.380 nan 0.000 0.361 138 S N -0.996 114.714 115.700 0.016 0.000 2.736 138 S HA -0.358 4.145 4.470 0.054 0.000 0.347 138 S C 0.745 175.353 174.600 0.014 0.000 1.380 138 S CA 2.076 60.285 58.200 0.016 0.000 1.092 138 S CB -0.870 62.335 63.200 0.008 0.000 1.167 138 S HN 0.537 nan 8.310 nan 0.000 0.444 139 M N 1.443 121.045 119.600 0.003 0.000 2.277 139 M HA 0.763 5.276 4.480 0.054 0.000 0.350 139 M C -0.326 175.964 176.300 -0.017 0.000 1.180 139 M CA -1.545 53.749 55.300 -0.011 0.000 1.103 139 M CB 1.100 33.688 32.600 -0.021 0.000 1.577 139 M HN 0.250 nan 8.290 nan 0.000 0.459 140 V N 1.788 121.674 119.914 -0.047 0.000 2.711 140 V HA 0.644 4.796 4.120 0.054 0.000 0.304 140 V C -1.120 174.869 176.094 -0.176 0.000 1.097 140 V CA -0.368 61.881 62.300 -0.086 0.000 0.906 140 V CB 2.340 34.134 31.823 -0.048 0.000 1.015 140 V HN 0.955 nan 8.190 nan 0.000 0.427 141 T N 7.349 121.791 114.554 -0.187 0.000 2.815 141 T HA 0.689 5.071 4.350 0.054 0.000 0.289 141 T C -0.973 173.573 174.700 -0.258 0.000 1.000 141 T CA -0.486 61.485 62.100 -0.215 0.000 0.958 141 T CB 0.678 69.466 68.868 -0.133 0.000 0.944 141 T HN 0.375 nan 8.240 nan 0.000 0.442 142 L N 3.655 124.663 121.223 -0.358 0.000 2.397 142 L HA 1.029 5.402 4.340 0.054 0.000 0.266 142 L C 1.113 177.894 176.870 -0.147 0.000 1.040 142 L CA -0.506 54.154 54.840 -0.301 0.000 0.800 142 L CB 0.947 42.752 42.059 -0.422 0.000 1.324 142 L HN 0.997 nan 8.230 nan 0.000 0.469 143 G N -1.490 107.378 108.800 0.113 0.000 2.554 143 G HA2 0.534 4.526 3.960 0.054 0.000 0.306 143 G HA3 0.534 4.526 3.960 0.054 0.000 0.306 143 G C -2.169 173.013 174.900 0.471 0.000 1.320 143 G CA -0.292 45.012 45.100 0.340 0.000 0.800 143 G HN 0.615 nan 8.290 nan 0.000 0.481 144 c N -0.699 118.141 118.600 0.401 0.000 2.782 144 c HA 0.651 5.253 4.570 0.054 0.000 0.328 144 c C -0.923 173.284 174.090 0.194 0.000 1.145 144 c CA -0.563 55.900 56.329 0.224 0.000 1.358 144 c CB 0.941 43.476 42.510 0.042 0.000 1.841 144 c HN 0.820 nan 8.230 nan 0.000 0.477 145 L N 4.844 126.170 121.223 0.171 0.000 2.277 145 L HA 0.657 5.030 4.340 0.054 0.000 0.284 145 L C -0.618 176.319 176.870 0.111 0.000 1.028 145 L CA 0.167 55.117 54.840 0.183 0.000 0.835 145 L CB 0.980 43.191 42.059 0.253 0.000 1.215 145 L HN 0.495 nan 8.230 nan 0.000 0.425 146 V N 5.750 125.731 119.914 0.112 0.000 2.334 146 V HA 0.448 4.600 4.120 0.054 0.000 0.267 146 V C 0.230 176.445 176.094 0.202 0.000 1.040 146 V CA -0.519 61.840 62.300 0.099 0.000 0.866 146 V CB 0.672 32.556 31.823 0.102 0.000 1.019 146 V HN 0.602 nan 8.190 nan 0.000 0.468 147 K N 2.977 123.456 120.400 0.132 0.000 2.324 147 K HA 0.588 4.940 4.320 0.054 0.000 0.253 147 K C 0.590 177.243 176.600 0.089 0.000 0.932 147 K CA 0.081 56.443 56.287 0.126 0.000 0.799 147 K CB 1.847 34.448 32.500 0.169 0.000 1.154 147 K HN 0.893 nan 8.250 nan 0.000 0.425 148 G N 3.498 112.308 108.800 0.015 0.000 2.248 148 G HA2 -0.267 3.725 3.960 0.054 0.000 0.263 148 G HA3 -0.267 3.725 3.960 0.054 0.000 0.263 148 G C -0.519 174.395 174.900 0.023 0.000 1.082 148 G CA 0.794 45.887 45.100 -0.012 0.000 0.863 148 G HN 0.621 nan 8.290 nan 0.000 0.495 149 Y N -2.099 118.216 120.300 0.024 0.000 2.568 149 Y HA 0.883 5.469 4.550 0.059 0.000 0.327 149 Y C -0.234 175.802 175.900 0.226 0.000 1.163 149 Y CA -2.868 55.203 58.100 -0.049 0.000 1.219 149 Y CB 1.398 39.657 38.460 -0.336 0.000 1.308 149 Y HN 0.477 nan 8.280 nan 0.000 0.503 150 F N 2.912 123.027 119.950 0.275 0.000 2.652 150 F HA 0.518 5.078 4.527 0.056 0.000 0.320 150 F C -3.099 172.958 175.800 0.428 0.000 1.115 150 F CA -1.775 56.441 58.000 0.360 0.000 1.053 150 F CB 2.125 41.235 39.000 0.184 0.000 1.297 150 F HN 0.471 nan 8.300 nan 0.000 0.471 151 P HA 0.301 nan 4.420 nan 0.000 0.325 151 P C -1.037 176.227 177.300 -0.059 0.000 1.298 151 P CA -0.214 62.380 63.100 -0.843 0.000 0.771 151 P CB 1.686 32.709 31.700 -1.128 0.000 1.389 152 E N -0.316 119.731 120.200 -0.255 0.000 2.322 152 E HA 0.351 4.734 4.350 0.054 0.000 0.257 152 E C -1.719 174.805 176.600 -0.127 0.000 1.155 152 E CA -1.346 54.974 56.400 -0.133 0.000 0.936 152 E CB 0.138 29.573 29.700 -0.442 0.000 1.130 152 E HN 0.429 nan 8.360 nan 0.000 0.465 153 P HA 0.305 nan 4.420 nan 0.000 0.310 153 P C -0.934 176.277 177.300 -0.148 0.000 1.309 153 P CA -0.500 62.532 63.100 -0.113 0.000 0.769 153 P CB 0.809 32.448 31.700 -0.102 0.000 1.327 154 V N -3.455 116.330 119.914 -0.215 0.000 2.777 154 V HA 0.563 4.715 4.120 0.054 0.000 0.306 154 V C -0.695 175.302 176.094 -0.162 0.000 1.112 154 V CA -0.284 61.863 62.300 -0.256 0.000 0.917 154 V CB 1.466 32.985 31.823 -0.508 0.000 1.018 154 V HN 0.529 nan 8.190 nan 0.000 0.426 155 T N 4.224 118.702 114.554 -0.127 0.000 2.918 155 T HA 0.768 5.150 4.350 0.054 0.000 0.283 155 T C -0.610 174.027 174.700 -0.104 0.000 1.001 155 T CA -0.378 61.665 62.100 -0.094 0.000 1.041 155 T CB 1.622 70.441 68.868 -0.082 0.000 1.028 155 T HN 0.904 nan 8.240 nan 0.000 0.511 156 V N 1.570 121.432 119.914 -0.087 0.000 2.733 156 V HA 0.667 4.820 4.120 0.054 0.000 0.306 156 V C -0.225 175.794 176.094 -0.125 0.000 1.084 156 V CA -0.695 61.526 62.300 -0.132 0.000 0.905 156 V CB 2.209 33.982 31.823 -0.084 0.000 1.010 156 V HN 1.036 nan 8.190 nan 0.000 0.424 157 T N 3.342 117.764 114.554 -0.220 0.000 2.906 157 T HA 0.684 5.066 4.350 0.054 0.000 0.295 157 T C -1.989 172.548 174.700 -0.271 0.000 1.061 157 T CA -0.326 61.703 62.100 -0.117 0.000 1.000 157 T CB 1.434 70.264 68.868 -0.062 0.000 1.103 157 T HN 0.486 nan 8.240 nan 0.000 0.486 158 W N 2.845 124.131 121.300 -0.025 0.000 2.475 158 W HA 0.511 5.157 4.660 -0.023 0.000 0.317 158 W C 0.481 176.996 176.519 -0.007 0.000 1.046 158 W CA -0.271 57.065 57.345 -0.016 0.000 1.215 158 W CB 0.855 30.301 29.460 -0.024 0.000 1.335 158 W HN 0.870 nan 8.180 nan 0.000 0.471 159 N N 2.123 120.923 118.700 0.167 0.000 2.705 159 N HA -0.235 4.537 4.740 0.054 0.000 0.255 159 N C -0.110 175.441 175.510 0.067 0.000 1.008 159 N CA 1.430 54.552 53.050 0.121 0.000 0.742 159 N CB -1.297 37.290 38.487 0.167 0.000 0.906 159 N HN 0.458 nan 8.380 nan 0.000 0.541 160 S N -1.762 113.950 115.700 0.021 0.000 3.336 160 S HA -0.088 4.414 4.470 0.054 0.000 0.362 160 S C 1.647 176.261 174.600 0.022 0.000 0.941 160 S CA 1.739 59.943 58.200 0.007 0.000 1.297 160 S CB -1.595 61.607 63.200 0.003 0.000 0.915 160 S HN 1.417 nan 8.310 nan 0.000 0.527 161 G N 0.809 109.629 108.800 0.033 0.000 2.507 161 G HA2 -0.440 3.553 3.960 0.054 0.000 0.240 161 G HA3 -0.440 3.553 3.960 0.054 0.000 0.240 161 G C 1.202 176.129 174.900 0.046 0.000 1.119 161 G CA 1.097 46.218 45.100 0.035 0.000 0.664 161 G HN 1.522 nan 8.290 nan 0.000 0.516 162 S N -0.627 115.102 115.700 0.048 0.000 2.428 162 S HA -0.040 4.462 4.470 0.054 0.000 0.240 162 S C 1.038 175.670 174.600 0.053 0.000 1.036 162 S CA 1.812 60.040 58.200 0.047 0.000 1.009 162 S CB -0.189 63.041 63.200 0.051 0.000 0.803 162 S HN 0.736 nan 8.310 nan 0.000 0.486 163 L N 1.807 123.080 121.223 0.083 0.000 2.321 163 L HA 0.505 4.877 4.340 0.054 0.000 0.272 163 L C 0.824 177.721 176.870 0.045 0.000 1.050 163 L CA 0.140 55.022 54.840 0.069 0.000 0.893 163 L CB 0.496 42.630 42.059 0.126 0.000 1.272 163 L HN 0.114 nan 8.230 nan 0.000 0.435 164 S N 0.931 116.630 115.700 -0.001 0.000 2.499 164 S HA -0.019 4.484 4.470 0.054 0.000 0.225 164 S C 0.981 175.531 174.600 -0.084 0.000 1.050 164 S CA 0.463 58.646 58.200 -0.027 0.000 0.928 164 S CB 0.159 63.348 63.200 -0.019 0.000 0.803 164 S HN 0.713 nan 8.310 nan 0.000 0.506 165 S N 2.102 117.756 115.700 -0.076 0.000 3.502 165 S HA 0.004 4.506 4.470 0.054 0.000 0.324 165 S C 0.860 175.364 174.600 -0.160 0.000 0.612 165 S CA 0.804 58.946 58.200 -0.097 0.000 1.910 165 S CB -1.851 61.301 63.200 -0.081 0.000 1.166 165 S HN 1.149 nan 8.310 nan 0.000 0.543 166 G N 3.297 111.990 108.800 -0.179 0.000 2.372 166 G HA2 -0.195 3.797 3.960 0.054 0.000 0.290 166 G HA3 -0.195 3.797 3.960 0.054 0.000 0.290 166 G C 0.078 174.672 174.900 -0.510 0.000 0.965 166 G CA 0.119 45.046 45.100 -0.288 0.000 1.263 166 G HN 1.100 nan 8.290 nan 0.000 0.498 167 V N 2.572 122.191 119.914 -0.492 0.000 2.863 167 V HA 0.626 4.779 4.120 0.054 0.000 0.307 167 V C 0.443 176.115 176.094 -0.703 0.000 1.061 167 V CA -0.609 61.399 62.300 -0.486 0.000 1.024 167 V CB 1.569 33.256 31.823 -0.226 0.000 1.049 167 V HN 0.588 nan 8.190 nan 0.000 0.471 168 H N 0.968 119.917 119.070 -0.201 0.000 2.966 168 H HA 0.443 5.038 4.556 0.067 0.000 0.347 168 H C -1.012 174.018 175.328 -0.497 0.000 1.048 168 H CA -0.485 55.350 56.048 -0.355 0.000 1.295 168 H CB 2.116 31.614 29.762 -0.440 0.000 1.744 168 H HN 0.573 nan 8.280 nan 0.000 0.513 169 T N 3.391 117.701 114.554 -0.407 0.000 2.893 169 T HA 0.526 4.908 4.350 0.054 0.000 0.291 169 T C -0.437 174.044 174.700 -0.366 0.000 1.028 169 T CA -0.595 61.339 62.100 -0.275 0.000 0.995 169 T CB 1.058 69.908 68.868 -0.029 0.000 1.051 169 T HN 0.203 nan 8.240 nan 0.000 0.470 170 F N 1.851 121.865 119.950 0.108 0.000 2.507 170 F HA 0.535 5.099 4.527 0.061 0.000 0.327 170 F C -1.936 173.916 175.800 0.087 0.000 1.068 170 F CA -2.759 55.295 58.000 0.090 0.000 0.965 170 F CB 0.330 39.380 39.000 0.083 0.000 1.192 170 F HN 0.276 nan 8.300 nan 0.000 0.476 171 P HA 0.041 nan 4.420 nan 0.000 0.263 171 P C -0.545 176.877 177.300 0.203 0.000 1.175 171 P CA -0.033 63.172 63.100 0.175 0.000 0.761 171 P CB 0.197 31.987 31.700 0.151 0.000 0.794 172 A N 3.276 126.209 122.820 0.190 0.000 2.346 172 A HA 0.472 4.825 4.320 0.054 0.000 0.252 172 A C 0.371 178.085 177.584 0.217 0.000 1.089 172 A CA -0.254 51.921 52.037 0.230 0.000 0.797 172 A CB 0.178 19.330 19.000 0.254 0.000 1.047 172 A HN 0.489 nan 8.150 nan 0.000 0.494 173 V N -1.126 118.908 119.914 0.199 0.000 2.960 173 V HA 0.742 4.894 4.120 0.054 0.000 0.315 173 V C -0.459 175.702 176.094 0.111 0.000 1.087 173 V CA -0.857 61.528 62.300 0.142 0.000 0.982 173 V CB 1.538 33.405 31.823 0.074 0.000 1.039 173 V HN 0.993 nan 8.190 nan 0.000 0.437 174 L N 2.839 124.078 121.223 0.027 0.000 2.321 174 L HA 0.538 4.910 4.340 0.054 0.000 0.272 174 L C -0.192 176.613 176.870 -0.109 0.000 1.050 174 L CA 0.015 54.767 54.840 -0.147 0.000 0.893 174 L CB 0.873 42.826 42.059 -0.178 0.000 1.272 174 L HN 0.755 nan 8.230 nan 0.000 0.435 175 Q N 3.562 123.296 119.800 -0.109 0.000 2.441 175 Q HA 0.220 4.592 4.340 0.054 0.000 0.234 175 Q C 0.267 176.210 176.000 -0.095 0.000 1.078 175 Q CA 0.290 56.048 55.803 -0.076 0.000 0.907 175 Q CB 0.983 29.692 28.738 -0.048 0.000 1.269 175 Q HN 0.860 nan 8.270 nan 0.000 0.502 176 S N 2.662 118.311 115.700 -0.085 0.000 3.267 176 S HA -0.235 4.267 4.470 0.054 0.000 0.389 176 S C 0.151 174.685 174.600 -0.111 0.000 0.863 176 S CA 0.658 58.809 58.200 -0.082 0.000 1.354 176 S CB -0.970 62.195 63.200 -0.057 0.000 1.008 176 S HN 0.784 nan 8.310 nan 0.000 0.602 177 D N -0.975 119.337 120.400 -0.146 0.000 2.614 177 D HA -0.203 4.469 4.640 0.054 0.000 0.182 177 D C 0.277 176.437 176.300 -0.234 0.000 1.067 177 D CA 2.147 56.033 54.000 -0.189 0.000 1.053 177 D CB -1.040 39.659 40.800 -0.169 0.000 1.117 177 D HN 0.813 nan 8.370 nan 0.000 0.438 178 L N -0.241 120.848 121.223 -0.224 0.000 2.330 178 L HA 0.508 4.881 4.340 0.054 0.000 0.271 178 L C 0.004 176.639 176.870 -0.391 0.000 1.013 178 L CA -1.039 53.665 54.840 -0.227 0.000 0.816 178 L CB 0.989 42.975 42.059 -0.122 0.000 1.287 178 L HN -0.213 nan 8.230 nan 0.000 0.435 179 Y N 0.049 120.131 120.300 -0.363 0.000 2.310 179 Y HA 0.435 5.019 4.550 0.056 0.000 0.326 179 Y C 0.723 176.218 175.900 -0.675 0.000 1.151 179 Y CA -0.278 57.498 58.100 -0.540 0.000 1.195 179 Y CB 1.849 39.827 38.460 -0.804 0.000 1.210 179 Y HN 0.520 nan 8.280 nan 0.000 0.483 180 T N 4.152 118.643 114.554 -0.105 0.000 2.924 180 T HA 0.820 5.203 4.350 0.054 0.000 0.291 180 T C -1.251 173.570 174.700 0.202 0.000 1.045 180 T CA -0.681 61.438 62.100 0.031 0.000 1.015 180 T CB 1.265 70.171 68.868 0.064 0.000 1.103 180 T HN 0.792 nan 8.240 nan 0.000 0.496 181 L N 0.285 121.677 121.223 0.283 0.000 2.838 181 L HA 0.825 5.197 4.340 0.054 0.000 0.266 181 L C -1.827 175.200 176.870 0.262 0.000 1.040 181 L CA -0.722 54.289 54.840 0.285 0.000 0.906 181 L CB 1.519 43.777 42.059 0.331 0.000 1.501 181 L HN 0.760 nan 8.230 nan 0.000 0.407 182 S N 0.802 116.698 115.700 0.326 0.000 2.549 182 S HA 0.742 5.245 4.470 0.054 0.000 0.280 182 S C -1.166 173.725 174.600 0.484 0.000 1.109 182 S CA -0.448 57.971 58.200 0.367 0.000 0.905 182 S CB 1.906 65.290 63.200 0.307 0.000 1.081 182 S HN 0.789 nan 8.310 nan 0.000 0.477 183 S N 1.552 117.510 115.700 0.430 0.000 2.548 183 S HA 0.851 5.353 4.470 0.054 0.000 0.286 183 S C -0.831 174.065 174.600 0.494 0.000 1.098 183 S CA -0.434 58.021 58.200 0.426 0.000 0.930 183 S CB 1.352 64.825 63.200 0.456 0.000 1.070 183 S HN 0.919 nan 8.310 nan 0.000 0.480 184 S N 2.050 117.924 115.700 0.289 0.000 2.632 184 S HA 0.879 5.381 4.470 0.054 0.000 0.289 184 S C -1.249 173.157 174.600 -0.323 0.000 1.115 184 S CA -0.730 57.525 58.200 0.092 0.000 0.889 184 S CB 1.472 64.787 63.200 0.191 0.000 1.116 184 S HN 1.281 nan 8.310 nan 0.000 0.486 185 V N 0.907 120.445 119.914 -0.627 0.000 2.888 185 V HA 0.702 4.854 4.120 0.054 0.000 0.309 185 V C -1.172 174.653 176.094 -0.448 0.000 1.114 185 V CA -0.178 61.670 62.300 -0.754 0.000 0.940 185 V CB 2.432 33.449 31.823 -1.344 0.000 1.021 185 V HN 1.140 nan 8.190 nan 0.000 0.426 186 T N 5.589 119.971 114.554 -0.286 0.000 2.772 186 T HA 0.635 5.017 4.350 0.054 0.000 0.288 186 T C -0.648 173.947 174.700 -0.175 0.000 0.994 186 T CA -0.310 61.673 62.100 -0.194 0.000 0.951 186 T CB 1.102 69.913 68.868 -0.095 0.000 0.933 186 T HN 0.957 nan 8.240 nan 0.000 0.447 187 V N 2.222 122.035 119.914 -0.169 0.000 2.656 187 V HA 0.742 4.895 4.120 0.054 0.000 0.307 187 V C -2.803 173.267 176.094 -0.041 0.000 1.051 187 V CA -3.297 58.945 62.300 -0.096 0.000 0.893 187 V CB 1.582 33.345 31.823 -0.100 0.000 0.999 187 V HN 0.492 nan 8.190 nan 0.000 0.426 188 P HA 0.122 nan 4.420 nan 0.000 0.265 188 P C 1.004 178.345 177.300 0.069 0.000 1.193 188 P CA 0.360 63.474 63.100 0.023 0.000 0.765 188 P CB 0.960 32.673 31.700 0.022 0.000 0.823 189 S N 1.492 117.235 115.700 0.073 0.000 2.413 189 S HA -0.147 4.355 4.470 0.054 0.000 0.237 189 S C 0.982 175.660 174.600 0.131 0.000 1.044 189 S CA 1.754 60.024 58.200 0.117 0.000 1.024 189 S CB -0.590 62.659 63.200 0.082 0.000 0.829 189 S HN 0.718 nan 8.310 nan 0.000 0.475 190 S N 0.538 116.291 115.700 0.089 0.000 2.665 190 S HA 0.594 5.096 4.470 0.054 0.000 0.230 190 S C 0.110 174.759 174.600 0.083 0.000 1.326 190 S CA -0.573 57.672 58.200 0.076 0.000 1.055 190 S CB 0.964 64.192 63.200 0.048 0.000 1.178 190 S HN 0.220 nan 8.310 nan 0.000 0.489 191 T N -0.534 114.094 114.554 0.123 0.000 3.415 191 T HA 0.091 4.473 4.350 0.054 0.000 0.275 191 T C -0.840 173.997 174.700 0.230 0.000 0.864 191 T CA -0.491 61.691 62.100 0.136 0.000 0.796 191 T CB -0.302 68.644 68.868 0.130 0.000 1.240 191 T HN 0.692 nan 8.240 nan 0.000 0.789 192 W N 3.976 125.286 121.300 0.017 0.000 3.259 192 W HA 0.584 5.276 4.660 0.053 0.000 0.331 192 W C -2.667 173.865 176.519 0.022 0.000 1.144 192 W CA -1.673 55.687 57.345 0.024 0.000 1.227 192 W CB 1.741 31.217 29.460 0.027 0.000 1.371 192 W HN -0.237 nan 8.180 nan 0.000 0.491 193 P HA 0.030 nan 4.420 nan 0.000 0.253 193 P C 0.998 178.102 177.300 -0.327 0.000 1.459 193 P CA 0.583 63.136 63.100 -0.912 0.000 0.908 193 P CB 0.136 31.137 31.700 -1.165 0.000 1.470 194 S N -1.336 114.281 115.700 -0.137 0.000 2.368 194 S HA -0.082 4.420 4.470 0.054 0.000 0.224 194 S C 0.950 175.539 174.600 -0.019 0.000 1.029 194 S CA 0.715 58.876 58.200 -0.065 0.000 0.988 194 S CB -0.478 62.710 63.200 -0.020 0.000 0.838 194 S HN 0.085 nan 8.310 nan 0.000 0.462 195 E N 1.365 121.587 120.200 0.035 0.000 2.330 195 E HA 0.570 4.952 4.350 0.054 0.000 0.256 195 E C -0.594 176.072 176.600 0.110 0.000 1.146 195 E CA -0.612 55.832 56.400 0.072 0.000 0.945 195 E CB 0.266 30.019 29.700 0.089 0.000 1.182 195 E HN 0.190 nan 8.360 nan 0.000 0.480 196 T N 0.191 114.826 114.554 0.137 0.000 2.794 196 T HA 0.507 4.890 4.350 0.054 0.000 0.280 196 T C -0.631 174.214 174.700 0.242 0.000 0.987 196 T CA -0.625 61.581 62.100 0.176 0.000 0.993 196 T CB 0.776 69.711 68.868 0.112 0.000 0.939 196 T HN 0.083 nan 8.240 nan 0.000 0.449 197 V N 4.081 124.195 119.914 0.333 0.000 2.327 197 V HA 0.339 4.491 4.120 0.054 0.000 0.272 197 V C 0.374 176.655 176.094 0.311 0.000 1.019 197 V CA -0.711 61.794 62.300 0.342 0.000 0.814 197 V CB 1.030 33.046 31.823 0.322 0.000 1.040 197 V HN 0.941 nan 8.190 nan 0.000 0.440 198 T N 3.132 117.809 114.554 0.205 0.000 2.927 198 T HA 0.472 4.855 4.350 0.054 0.000 0.281 198 T C -0.169 174.489 174.700 -0.070 0.000 0.998 198 T CA -0.277 61.870 62.100 0.077 0.000 1.019 198 T CB 1.489 70.375 68.868 0.031 0.000 1.061 198 T HN 0.867 nan 8.240 nan 0.000 0.518 199 c N 2.503 120.918 118.600 -0.308 0.000 2.397 199 c HA 0.658 5.260 4.570 0.054 0.000 0.325 199 c C -0.571 173.258 174.090 -0.435 0.000 1.201 199 c CA -1.102 54.787 56.329 -0.734 0.000 1.377 199 c CB -0.804 41.032 42.510 -1.124 0.000 2.038 199 c HN 0.917 nan 8.230 nan 0.000 0.457 200 N N 2.730 121.185 118.700 -0.407 0.000 2.455 200 N HA 0.639 5.412 4.740 0.054 0.000 0.280 200 N C -1.098 174.262 175.510 -0.250 0.000 1.055 200 N CA -0.532 52.371 53.050 -0.244 0.000 0.961 200 N CB 1.809 40.193 38.487 -0.172 0.000 1.121 200 N HN 0.606 nan 8.380 nan 0.000 0.476 201 V N 1.309 121.112 119.914 -0.185 0.000 2.488 201 V HA 0.661 4.813 4.120 0.054 0.000 0.293 201 V C -0.670 175.353 176.094 -0.118 0.000 1.027 201 V CA -0.713 61.487 62.300 -0.167 0.000 0.862 201 V CB 1.261 32.983 31.823 -0.168 0.000 1.008 201 V HN 0.816 nan 8.190 nan 0.000 0.428 202 A N 3.064 125.822 122.820 -0.104 0.000 2.342 202 A HA 0.817 5.169 4.320 0.054 0.000 0.323 202 A C -1.006 176.555 177.584 -0.040 0.000 1.125 202 A CA -0.497 51.500 52.037 -0.066 0.000 0.785 202 A CB 1.003 19.961 19.000 -0.070 0.000 1.221 202 A HN 1.006 nan 8.150 nan 0.000 0.463 203 H N 3.289 122.284 119.070 -0.125 0.000 2.791 203 H HA 0.454 5.041 4.556 0.051 0.000 0.272 203 H C -2.501 172.779 175.328 -0.080 0.000 1.188 203 H CA -1.971 53.999 56.048 -0.129 0.000 1.436 203 H CB 1.447 31.142 29.762 -0.111 0.000 1.467 203 H HN 0.315 nan 8.280 nan 0.000 0.500 204 P HA -0.149 nan 4.420 nan 0.000 0.216 204 P C 1.292 178.394 177.300 -0.329 0.000 1.150 204 P CA 1.874 64.816 63.100 -0.263 0.000 0.837 204 P CB 0.268 31.855 31.700 -0.188 0.000 0.786 205 A N 0.275 122.760 122.820 -0.559 0.000 1.865 205 A HA -0.224 4.128 4.320 0.054 0.000 0.217 205 A C 2.317 179.786 177.584 -0.192 0.000 1.191 205 A CA 2.684 54.518 52.037 -0.338 0.000 0.623 205 A CB -1.641 17.187 19.000 -0.286 0.000 0.826 205 A HN 0.353 nan 8.150 nan 0.000 0.444 206 S N -0.233 115.358 115.700 -0.181 0.000 2.593 206 S HA 0.157 4.660 4.470 0.054 0.000 0.217 206 S C 0.572 175.172 174.600 0.000 0.000 0.966 206 S CA 0.818 59.032 58.200 0.022 0.000 0.914 206 S CB -0.999 62.352 63.200 0.252 0.000 0.776 206 S HN 1.499 nan 8.310 nan 0.000 0.523 207 S N 0.112 115.772 115.700 -0.067 0.000 3.242 207 S HA -0.139 4.364 4.470 0.054 0.000 0.357 207 S C 0.045 174.642 174.600 -0.006 0.000 0.897 207 S CA 0.657 58.829 58.200 -0.046 0.000 1.349 207 S CB -2.599 60.577 63.200 -0.040 0.000 0.981 207 S HN 0.611 nan 8.310 nan 0.000 0.558 208 T N 1.634 116.196 114.554 0.012 0.000 2.940 208 T HA 0.917 5.299 4.350 0.054 0.000 0.288 208 T C -0.040 174.660 174.700 0.000 0.000 1.045 208 T CA -0.030 62.088 62.100 0.030 0.000 1.018 208 T CB 1.936 70.863 68.868 0.098 0.000 1.151 208 T HN 1.314 nan 8.240 nan 0.000 0.529 209 K N 0.802 121.193 120.400 -0.015 0.000 2.584 209 K HA 0.636 4.988 4.320 0.054 0.000 0.260 209 K C -1.601 174.971 176.600 -0.046 0.000 0.949 209 K CA -0.767 55.496 56.287 -0.040 0.000 0.888 209 K CB 0.412 32.887 32.500 -0.041 0.000 1.330 209 K HN 0.627 nan 8.250 nan 0.000 0.432 210 V N 0.757 120.630 119.914 -0.069 0.000 2.914 210 V HA 0.733 4.885 4.120 0.054 0.000 0.314 210 V C -0.967 175.077 176.094 -0.084 0.000 1.084 210 V CA -1.101 61.156 62.300 -0.071 0.000 0.963 210 V CB 2.271 34.046 31.823 -0.080 0.000 1.025 210 V HN 0.867 nan 8.190 nan 0.000 0.432 211 D N 2.228 122.588 120.400 -0.067 0.000 2.420 211 D HA 0.342 5.014 4.640 0.054 0.000 0.255 211 D C -0.708 175.560 176.300 -0.053 0.000 1.185 211 D CA -0.556 53.402 54.000 -0.070 0.000 0.904 211 D CB 2.063 42.835 40.800 -0.046 0.000 1.102 211 D HN 0.316 nan 8.370 nan 0.000 0.534 212 K N 1.793 122.146 120.400 -0.079 0.000 2.264 212 K HA 0.157 4.510 4.320 0.054 0.000 0.277 212 K C -0.166 176.429 176.600 -0.009 0.000 1.067 212 K CA -0.602 55.663 56.287 -0.036 0.000 0.900 212 K CB 0.766 33.240 32.500 -0.043 0.000 1.124 212 K HN -0.014 nan 8.250 nan 0.000 0.469 213 K N 5.451 125.878 120.400 0.045 0.000 2.297 213 K HA 0.184 4.537 4.320 0.054 0.000 0.286 213 K C -0.420 176.278 176.600 0.164 0.000 1.053 213 K CA -0.493 55.855 56.287 0.102 0.000 0.940 213 K CB 0.461 33.012 32.500 0.086 0.000 1.019 213 K HN 0.514 nan 8.250 nan 0.000 0.475 214 I N 5.433 126.161 120.570 0.262 0.000 2.315 214 I HA 0.221 4.423 4.170 0.054 0.000 0.291 214 I C 0.318 176.729 176.117 0.490 0.000 1.006 214 I CA -1.127 60.380 61.300 0.346 0.000 1.265 214 I CB 0.445 38.656 38.000 0.351 0.000 1.387 214 I HN 0.204 nan 8.210 nan 0.000 0.475 215 V N 4.915 125.041 119.914 0.354 0.000 2.914 215 V HA 0.761 4.914 4.120 0.054 0.000 0.314 215 V C -2.305 173.959 176.094 0.283 0.000 1.084 215 V CA -1.565 60.878 62.300 0.239 0.000 0.963 215 V CB 1.589 33.460 31.823 0.080 0.000 1.025 215 V HN 0.624 nan 8.190 nan 0.000 0.432 216 P HA 0.000 nan 4.420 nan 0.000 0.216 216 P CA 0.000 63.181 63.100 0.135 0.000 0.800 216 P CB 0.000 31.651 31.700 -0.082 0.000 0.726